Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 6Agua-solo CONF35 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5988,-.5349,2.4876;-.1625,-.1505,2.0027;.2102,-1.2145,3.047;-1.3411,2.8536,-.9772;.2151,-.0109,-1.8771;2.2798,-1.3352,-.0291;-1.4456,.4347,.9576;-2.3005,.6331,1.3522;-.5746,-1.3711,-1.0914;-1.0599,-.8486,-.4319;-1.1694,1.2531,.4789;.2119,-1.6845,-.5971;.6569,.8043,-2.2061;.2878,.948,-3.0828;-.5696,2.5252,-.5054;-.0957,1.9645,-1.1632;1.6765,-1.9458,.4057;1.346,-1.4492,1.1876; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212905/Gau-12078.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212905/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF35 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 9 9 11 12 13 13 15 17 2 3 18 7 15 9 13 17 8 11 10 12 15 17 14 16 16 18 0.9811 0.9621 1.7563 1.7553 0.9621 1.7582 0.9838 0.9622 0.9623 0.9875 0.9714 0.9805 1.7166 1.7941 0.962 1.7321 0.9858 0.9834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 5 5 10 5 5 14 4 4 11 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 14 16 16 11 16 16 12 18 18 104.518 99.6829 103.5644 118.2957 111.1286 106.0449 96.4081 96.447 103.3178 104.846 99.1173 106.3734 104.7162 104.6212 97.4143 99.6045 104.4537 95.5439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 9 13 1 1 9 7 9 13 1 2 5 11 12 16 18 2 5 11 12 16 18 7 13 15 17 15 17 7 13 15 17 15 17 12 6 5 2 1 4 12 6 5 2 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.9111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3785 171.8569 172.156 174.1062 175.38 181.117 186.9496 180.9013 187.196 184.4744 184.125 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 2 2 8 8 10 10 12 12 5 5 10 10 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 6 12 6 12 4 16 4 16 14 16 14 16 6 18 6 18 4 11 4 11 44.4687 169.1313 150.144 -85.1934 88.795 -11.6269 -164.1841 95.394 -173.9446 79.5159 -41.3787 -147.9182 -109.9909 -0.7652 146.1565 -104.6179 -8.4904 96.5353 -105.3041 -0.2785 -93.3627 12.7556 14.4989 120.6172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 292.7976448666 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 2.99D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 23 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00162 0.00355 0.00381 0.00463 0.00690 0.00962 0.01132 0.01351 0.01516 0.01694 0.01753 0.01957 0.02320 0.02656 0.03039 0.04796 0.04917 0.05466 0.05700 0.05854 0.06435 0.06543 0.06582 0.06925 0.07512 0.08040 0.08662 0.09091 0.09865 0.10036 0.11117 0.12869 0.14455 0.15033 0.26789 0.48452 0.49297 0.49818 0.50285 0.50952 0.52320 0.53659 0.55021 0.55045 0.55051 0.55097 0.57515 -9.88916301e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.85580 1.82363 3.36954 3.39201 1.82388 3.34623 1.86501 1.82375 1.82326 1.86406 1.84791 1.85282 3.33707 3.47073 1.82368 3.36977 1.86160 1.85992 1.83883 1.80571 1.95321 2.11331 1.95354 1.85942 1.69787 1.83847 1.81115 1.83867 1.73738 1.94258 1.93556 1.83659 1.72104 1.92182 1.83383 1.63663 3.00782 3.12337 2.95573 2.97184 2.98512 3.03178 3.22599 3.30055 3.23191 3.14054 3.18028 3.23472 0.28394 2.52639 2.33258 -1.70816 2.03110 0.09867 -2.30071 2.05004 -2.86916 1.51086 -0.46670 -2.36986 -1.98470 0.01210 2.45536 -1.83102 -0.30406 1.55230 -2.04525 -0.18889 -1.92122 0.06055 -0.00090 1.98087 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00017 0.00007 -0.00001 -0.00010 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00020 0.00038 0.00000 0.00011 -0.00001 0.00002 0.00004 -0.00026 0.00007 0.00026 -0.00032 0.00005 -0.00003 -0.00043 -0.00004 -0.00004 -0.00031 -0.00036 -0.00010 0.00004 -0.00023 -0.00004 -0.00001 -0.00014 0.00025 0.00005 -0.00006 0.00017 0.00030 0.00014 -0.00008 -0.00029 0.00014 -0.00001 -0.00030 -0.00029 -0.00029 -0.00038 -0.00029 -0.00038 0.00018 0.00024 0.00017 0.00022 -0.00039 -0.00030 -0.00033 -0.00024 0.00034 -0.00016 0.00044 -0.00006 -0.00033 -0.00038 -0.00023 -0.00028 0.00034 0.00025 0.00011 0.00001 0.00001 -0.00001 -0.00020 -0.00024 -0.00001 -0.00021 0.00000 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 -0.00037 0.00003 -0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00012 0.00006 0.00004 -0.00019 0.00003 -0.00003 0.00006 0.00003 -0.00006 0.00002 -0.00013 -0.00004 0.00001 0.00005 -0.00000 0.00001 -0.00038 0.00010 -0.00009 -0.00006 0.00026 0.00010 0.00021 -0.00003 0.00006 -0.00001 -0.00034 0.00006 0.00002 0.00011 -0.00006 0.00025 0.00008 -0.00003 0.00006 0.00004 0.00013 0.00020 0.00018 0.00012 0.00010 0.00077 0.00062 0.00074 0.00059 0.00014 0.00004 0.00006 -0.00004 -0.00043 -0.00045 -0.00053 -0.00056 -0.00000 -0.00002 -0.00036 -0.00017 -0.00002 -0.00030 0.00002 -0.00002 -0.00002 0.00003 -0.00003 -0.00004 -0.00057 0.00041 -0.00000 0.00012 -0.00002 0.00002 0.00001 -0.00014 0.00013 0.00030 -0.00052 0.00008 -0.00006 -0.00037 -0.00001 -0.00010 -0.00029 -0.00049 -0.00014 0.00005 -0.00018 -0.00004 0.00000 -0.00052 0.00035 -0.00004 -0.00012 0.00043 0.00040 0.00035 -0.00011 -0.00023 0.00013 -0.00035 -0.00024 -0.00027 -0.00018 -0.00044 -0.00004 -0.00030 0.00016 0.00029 0.00021 0.00035 -0.00019 -0.00012 -0.00021 -0.00014 0.00111 0.00046 0.00118 0.00053 -0.00020 -0.00034 -0.00017 -0.00032 -0.00009 -0.00020 -0.00042 -0.00054 1.85580 1.82361 3.36918 3.39184 1.82386 3.34593 1.86503 1.82373 1.82324 1.86409 1.84787 1.85278 3.33651 3.47114 1.82368 3.36990 1.86158 1.85994 1.83884 1.80557 1.95334 2.11361 1.95302 1.85950 1.69782 1.83810 1.81115 1.83857 1.73709 1.94209 1.93542 1.83664 1.72085 1.92178 1.83383 1.63610 3.00817 3.12333 2.95562 2.97227 2.98552 3.03213 3.22588 3.30032 3.23204 3.14019 3.18004 3.23446 0.28376 2.52595 2.33254 -1.70846 2.03126 0.09896 -2.30050 2.05039 -2.86935 1.51074 -0.46691 -2.37000 -1.98359 0.01256 2.45654 -1.83050 -0.30426 1.55196 -2.04543 -0.18921 -1.92131 0.06034 -0.00133 1.98032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.001410 0.000475 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.939169e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 9 9 11 12 13 13 15 17 2 3 18 7 15 9 13 17 8 11 10 12 15 17 14 16 16 18 0.982 0.965 1.7831 1.795 0.9652 1.7708 0.9869 0.9651 0.9648 0.9864 0.9779 0.9805 1.7659 1.8366 0.9651 1.7832 0.9851 0.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 5 5 10 5 5 14 4 4 11 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 14 16 16 11 16 16 12 18 18 105.3569 103.4596 111.9105 121.0837 111.9294 106.5369 97.2811 105.3366 103.7714 105.3479 99.5443 111.3018 110.8994 105.2287 98.6081 110.1124 105.0708 93.7719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 1 9 7 9 13 1 1 9 7 9 13 2 5 11 12 16 18 2 5 11 12 16 7 13 15 17 15 17 7 13 15 17 15 12 6 5 2 1 4 12 6 5 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.3354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9562 169.3511 170.2741 171.0347 173.708 184.8356 189.1076 185.1747 179.9396 182.2167 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 18 18 2 2 3 3 2 2 8 8 10 10 12 12 5 5 10 10 5 5 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 8 11 8 11 6 12 6 12 4 16 4 16 14 16 14 16 6 18 6 18 4 11 4 16.2688 144.7514 133.647 -97.8705 116.3736 5.6531 -131.8211 117.4585 -164.3907 86.5661 -26.7399 -135.7831 -113.7151 0.6932 140.6817 -104.91 -17.4216 88.9403 -117.1843 -10.8225 -110.078 3.469 -0.0518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0142946092 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.5988,-.5349,2.4876;-.1625,-.1505,2.0027;.2102,-1.2145,3.047;-1.341,2.8536,-.9773;.2151,-.0109,-1.8771;2.2798,-1.3352,-.0291;-1.4456,.4347,.9576;-2.3005,.6331,1.3522;-.5746,-1.3711,-1.0914;-1.0599,-.8486,-.4319;-1.1694,1.2531,.4789;.2119,-1.6846,-.5971;.6569,.8043,-2.2061;.2877,.948,-3.0828;-.5696,2.5252,-.5054;-.0957,1.9645,-1.1632;1.6765,-1.9458,.4057;1.346,-1.4492,1.1875; 0.000000 0.981124 0.000000 0.962129 1.536740 0.000000 5.220231 4.392467 5.928789 0.000000 4.412777 3.900564 5.069049 3.381783 0.000000 3.130545 3.390660 3.709497 5.617453 3.071126 0.000000 2.731489 1.755295 3.134866 3.099288 3.315339 4.240844 0.000000 3.325638 2.368191 3.548240 3.358176 4.143770 5.173162 0.962269 0.000000 3.858248 3.351592 4.215133 4.295223 1.758159 3.045885 2.866711 3.600965 0.000000 3.372399 2.686889 3.721489 3.752725 2.101404 3.398858 1.930312 2.630099 0.971370 0.000000 3.218512 2.303466 3.819381 2.170572 3.010772 4.342155 0.987538 1.557719 3.115476 2.293151 0.000000 3.314663 3.041746 3.674312 4.811576 2.107017 2.172689 3.107357 3.934936 0.980453 1.530887 3.419881 0.000000 4.881412 4.392828 5.645370 3.114771 0.983837 3.456931 3.816541 4.630012 2.737059 2.971075 3.278098 2.996848 0.000000 5.772803 5.222174 6.500495 3.273781 1.542202 4.301846 4.426310 5.144597 3.176055 3.474354 3.860254 3.621393 0.962002 0.000000 4.437129 3.689961 5.216624 0.962060 2.988134 4.821728 2.697750 3.166471 3.940174 3.410040 1.716614 4.282687 2.712657 3.140951 0.000000 4.478602 3.807929 5.284417 1.541442 2.123263 4.221021 2.942795 3.600102 3.370587 3.062341 2.086908 3.705475 1.732123 2.205708 0.985750 0.000000 2.736092 3.025716 3.108234 5.835408 3.330250 0.962195 3.964653 4.833514 2.763893 3.064768 4.282167 1.794080 3.927308 4.740436 5.085736 4.570769 0.000000 1.756283 2.150995 2.191542 5.515538 3.569284 1.537901 3.375708 4.202472 2.981428 2.961697 3.759278 2.127579 4.131581 5.010195 4.725672 4.388369 0.983358 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1552,1.3078,-.6599;1.3507,1.4858,-.1272;2.885,1.5638,-.0876;-3.0378,1.2998,-.1274;-1.1518,-1.4902,.1812;1.5737,-1.7177,-1.2157;-.1084,1.5862,.8433;-.239,2.3664,1.3912;.0892,-1.2196,1.3968;.0081,-.2519,1.421;-.9162,1.5097,.2804;.8569,-1.3671,.8051;-1.8127,-1.5332,-.5463;-2.5882,-1.9429,-.151;-2.2784,1.1351,-.6947;-2.1724,.1551,-.6903;2.1124,-1.4218,-.4754;2.1733,-.4471,-.5903; 1.8038328 1.2777161 0.9528349 -19.12684 -19.12331 -19.12330 -19.12320 -19.12115 -19.11471 -1.02889 -1.01970 -1.01563 -1.00635 -1.00436 -0.99366 -0.54303 -0.53414 -0.53063 -0.52905 -0.52678 -0.52155 -0.43519 -0.41645 -0.40589 -0.40288 -0.39462 -0.37777 -0.33063 -0.32497 -0.32268 -0.32148 -0.31925 -0.31527 0.00960 0.04645 0.05233 0.07654 0.08420 0.09780 0.11675 0.12000 0.12163 0.14306 0.15218 0.15555 0.16135 0.17245 0.17332 0.18504 0.19487 0.19910 0.20650 0.22142 0.23164 0.24305 0.25230 0.25654 0.26913 0.27224 0.27878 0.28100 0.28925 0.29934 0.32234 0.37577 0.38424 0.43272 0.44623 0.47828 0.50864 0.51359 0.52634 0.53546 0.54486 0.55283 0.56870 0.59849 0.60938 0.62688 0.63953 0.66788 0.92447 0.93093 0.95006 0.96953 0.97502 0.98285 0.99129 1.00475 1.01795 1.02521 1.04982 1.07644 1.08125 1.08373 1.09067 1.10503 1.12016 1.12977 1.19649 1.20657 1.24561 1.27396 1.28592 1.30554 1.31278 1.33096 1.36294 1.36924 1.39827 1.40516 1.41013 1.42516 1.45040 1.47058 1.47717 1.53596 1.56439 1.59356 1.59833 1.61957 1.63704 1.66223 1.69313 1.72737 1.74182 1.77607 1.78500 1.84070 2.02342 2.02730 2.03172 2.04262 2.05983 2.22277 2.28786 2.30767 2.32940 2.37591 2.37860 2.45469 2.54047 2.60740 2.63009 2.63228 2.65458 2.71423 2.72192 2.75477 2.76140 2.77580 2.78280 2.81230 3.06617 3.08551 3.09464 3.09733 3.11934 3.12225 3.13068 3.13949 3.15219 3.16599 3.18549 3.20440 3.29566 3.30262 3.31491 3.32926 3.34709 3.38327 3.68982 3.70133 3.71004 3.72071 3.72773 3.75691 3.88865 3.90366 3.92157 3.93293 3.93831 3.94828 4.98960 5.00592 5.01104 5.02179 5.04032 5.05385 5.36605 5.38814 5.40528 5.42232 5.44383 5.49164 5.65769 5.66729 5.67075 5.67543 5.69515 5.72622 49.87332 49.88885 49.89929 49.91679 49.93179 49.96648 1-A. -3.5260 3.5028 2.8989 5.7538 -31.6107 -39.0295 -47.8082 6.2841 -3.8278 12.1825 7.8721 0.4533 -8.3254 6.2841 -3.8278 12.1825 -47.1049 21.4212 -1.6004 -14.5072 16.2680 25.4339 4.1539 7.4033 15.0985 4.9438 -603.1820 -470.1176 -225.6348 94.4794 -2.9737 23.4290 55.7155 -12.1535 42.8663 -191.4047 -190.1921 -124.7327 24.2345 -12.9597 -9.6175 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6483,-.4794,2.4182;-.164,-.1654,1.9643;.3388,-.9288,3.2141;-1.3484,3.1048,-.8848;.2014,.0962,-1.9722;2.4996,-1.8752,.2279;-1.4973,.3876,.8973;-2.4012,.4608,1.2267;-.4485,-1.3004,-1.0989;-.9326,-.8021,-.4109;-1.2873,1.2467,.4604;.3148,-1.6828,-.6167;.5393,.9465,-2.3421;.149,1.0153,-3.222;-.638,2.5991,-.471;-.2235,2.0879,-1.204;1.6491,-2.2219,.5244;1.3644,-1.6176,1.2472; 0.000000 0.982048 0.000000 0.965022 1.548434 0.000000 5.267129 4.496040 5.993145 0.000000 4.450426 3.962092 5.288417 3.554714 0.000000 3.189480 3.610156 3.805507 6.390996 3.742733 0.000000 2.769156 1.794974 3.236025 3.252899 3.347381 4.641486 0.000000 3.406289 2.437436 3.659016 3.543720 4.140060 5.520148 0.964829 0.000000 3.774513 3.279128 4.400031 4.501296 1.770751 3.283539 2.816847 3.510547 0.000000 3.256789 2.576325 3.843566 3.957377 2.128543 3.652307 1.856210 2.536401 0.977870 0.000000 3.249403 2.348927 3.867809 2.294763 3.075317 4.913289 0.986418 1.563873 3.102088 2.254364 0.000000 3.281707 3.032024 3.904334 5.075348 2.239482 2.350236 3.140447 3.920418 0.980471 1.540787 3.508363 0.000000 4.970426 4.502914 5.867575 3.216409 0.986923 4.290599 3.867069 4.649669 2.751352 2.992272 3.358679 3.152933 0.000000 5.856182 5.328220 6.726006 3.474258 1.552262 5.077580 4.480322 5.157761 3.197977 3.517834 3.959370 3.754367 0.965051 0.000000 4.413551 3.714617 5.194330 0.965157 3.036925 5.509299 2.738955 3.250247 3.954356 3.414461 1.765903 4.389105 2.760099 3.270420 0.000000 4.524452 3.888301 5.379225 1.549671 2.176571 5.017046 2.988183 3.646727 3.397395 3.079541 2.147004 3.853928 1.783208 2.315488 0.985118 0.000000 2.761215 3.096776 3.259349 6.272536 3.701697 0.965086 4.104720 4.908702 2.807901 3.091295 4.545087 1.836633 4.414462 5.173559 5.428121 5.006807 0.000000 1.783086 2.226876 2.322684 5.848495 3.828021 1.547270 3.511723 4.301088 2.981793 2.947901 3.981725 2.140036 4.487542 5.327541 4.974168 4.718000 0.984227 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9935,1.4425,-.694;1.2297,1.5601,-.0881;2.6931,2.002,-.3351;-3.2523,1.25,-.2616;-1.1563,-1.5967,.1111;2.3451,-1.6856,-1.208;-.241,1.5146,.9399;-.3964,2.1842,1.617;.1796,-1.2563,1.2225;.0565,-.2874,1.2712;-1.0657,1.4636,.4011;.9948,-1.3615,.688;-1.8934,-1.6517,-.5428;-2.5882,-2.1565,-.1026;-2.4032,1.0576,-.6781;-2.3195,.0763,-.6539;2.499,-1.2515,-.36;2.3828,-.2908,-.5395; 1.8303989 1.1799582 0.8861615 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -1.38722039e+00 1.37811027e+00 1.14051731e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002808260 0.000575594 0.000229600 -0.002234407 0.001260402 -0.001487632 -0.000908338 -0.002127341 0.002843550 -0.002623424 0.002014368 -0.001379723 -0.000927965 -0.002350248 0.000612010 0.002862285 0.001508135 -0.001598896 0.000876615 -0.002195082 -0.000729862 -0.002366162 0.000149451 0.001361747 -0.000636328 -0.001219726 -0.002769984 -0.002073132 0.002175370 0.002994791 -0.000026098 0.000976070 -0.000438729 0.001349361 -0.001121390 0.000835388 0.002556059 0.001378971 0.000694535 -0.000564669 0.000664785 -0.003471008 0.001685376 0.001018408 0.002373793 0.000936919 -0.000544874 -0.001110406 -0.000278032 -0.003131894 -0.000642642 -0.000436320 0.000969002 0.001683467 0.003471008 0.001705751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877418017904 -458.877418733312 -0.000000715408 -458.877418730079 0.000000003233 -458.877418744727 -0.000000014648 -458.877418744866 -0.000000000139 -458.877418744898 -0.000000000031 -458.877418745 6 4.572895382645e+02 -1.661094974505e+03 4.570821361500e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6114.800S Fri Sep 30 02:48:51 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.736099 0.427659 0.312600 0.310352 0.397484 0.309380 -0.783659 0.340390 -0.739366 0.359742 0.436676 0.393006 -0.737556 0.318024 -0.747582 0.445032 -0.730259 0.424177 -0.00000 -19.12968 -19.12430 -19.12425 -19.12236 -19.12153 -19.11352 -1.02642 -1.01677 -1.01296 -1.00594 -1.00332 -0.99232 -0.54494 -0.53523 -0.53098 -0.52895 -0.52507 -0.51962 -0.43461 -0.41506 -0.40393 -0.40055 -0.39078 -0.37406 -0.33159 -0.32530 -0.32263 -0.32167 -0.31921 -0.31528 0.01021 0.04415 0.05330 0.07588 0.08042 0.10110 0.11202 0.12144 0.12235 0.14234 0.14918 0.15334 0.15931 0.17001 0.17399 0.18409 0.19079 0.20152 0.21014 0.22040 0.22834 0.23481 0.24655 0.25317 0.26343 0.27174 0.27825 0.28509 0.28648 0.29089 0.31570 0.35094 0.36276 0.42234 0.44017 0.47193 0.49698 0.50719 0.51613 0.52321 0.54087 0.55138 0.57112 0.60180 0.60417 0.62284 0.63167 0.65550 0.92914 0.93873 0.95352 0.96238 0.97932 0.98859 1.00273 1.00599 1.01433 1.03647 1.05234 1.06673 1.07527 1.08527 1.09448 1.09721 1.10166 1.10895 1.20101 1.21936 1.25313 1.26344 1.28071 1.29531 1.29784 1.32038 1.33821 1.36098 1.37039 1.39104 1.39921 1.41526 1.43075 1.44417 1.45266 1.54880 1.57543 1.59946 1.60371 1.61152 1.62206 1.64800 1.66537 1.72579 1.75070 1.77646 1.79100 1.83421 2.01935 2.02546 2.03216 2.03570 2.05056 2.21509 2.27520 2.29645 2.29922 2.34168 2.35438 2.42441 2.53890 2.57116 2.57861 2.58767 2.60060 2.68946 2.70292 2.72659 2.73507 2.73762 2.78296 2.80243 3.06253 3.07680 3.08860 3.09594 3.10882 3.11646 3.12604 3.13472 3.14225 3.14892 3.17605 3.20167 3.29288 3.30207 3.31333 3.31750 3.34063 3.36895 3.68288 3.69446 3.69957 3.71212 3.72111 3.74379 3.88569 3.89624 3.90569 3.91903 3.92886 3.93607 4.98221 4.99241 5.00111 5.00842 5.02521 5.03722 5.34599 5.37195 5.39988 5.42045 5.42725 5.48237 5.64116 5.64936 5.65857 5.66698 5.68133 5.73247 49.86491 49.87821 49.88998 49.90445 49.91472 49.95087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731493 0.411409 0.320749 0.314631 0.406398 0.310077 -0.757148 0.345192 -0.782266 0.382636 0.414995 0.408386 -0.742542 0.319069 -0.738585 0.432039 -0.726139 0.412593 -0.00000 -1.19520378e+00 1.42059818e+00 9.63647074e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0379 3.6108 2.4493 5.3166 -29.5143 -35.2314 -45.8241 5.8437 -8.3681 11.8254 7.3423 1.6252 -8.9675 5.8437 -8.3681 11.8254 -58.9089 18.6119 3.3497 -4.2756 19.3778 9.9385 7.2526 7.7836 12.6617 9.1186 -696.2447 -454.4587 -201.4640 88.7584 -39.4390 36.2073 48.9129 -21.3602 45.2116 -158.4248 -189.0951 -117.7093 23.8065 -31.4727 -17.6117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.8774187 8.225E-9 1.443E-5 4.4537771,-9.8829804,5.4292034,-6.8028631,-2.1061224,-6.9661711 C01 [X(H12O6)] -1.7982521 1.0343143 0.2677877 -0.000009000 -0.000015306 -0.000004030 -0.000000758 0.000019522 -0.000003229 -0.000004413 0.000013813 -0.000004830 0.000015542 -0.000003671 0.000001047 -0.000001970 -0.000012280 -0.000002724 -0.000017638 -0.000011464 0.000007099 -0.000025901 0.000002573 0.000007531 0.000009235 0.000007400 -0.000007465 0.000001410 0.000005517 0.000019244 0.000004438 -0.000007583 -0.000017579 0.000025886 0.000023848 -0.000004866 -0.000023597 0.000020584 0.000005996 0.000022305 -0.000015996 -0.000003692 -0.000005238 -0.000006261 0.000007923 0.000005361 -0.000020639 -0.000018767 -0.000001548 0.000012574 0.000009107 0.000035624 -0.000025578 0.000019108 -0.000029737 0.000012946 -0.000009872 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6483,-.4794,2.4182;-.164,-.1654,1.9643;.3388,-.9288,3.2141;-1.3484,3.1048,-.8848;.2014,.0962,-1.9722;2.4996,-1.8752,.2279;-1.4973,.3876,.8973;-2.4012,.4608,1.2267;-.4485,-1.3004,-1.0989;-.9326,-.8021,-.4109;-1.2873,1.2467,.4604;.3148,-1.6828,-.6167;.5393,.9465,-2.3421;.149,1.0153,-3.222;-.638,2.5991,-.471;-.2235,2.0879,-1.204;1.6491,-2.2219,.5244;1.3644,-1.6176,1.2472; Gaussian 16 GINC-CIBELES2-223 LAMSABHI Optimization 6Agua-solo CONF35 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6483,-.4794,2.4182;-.164,-.1654,1.9643;.3388,-.9288,3.2141;-1.3484,3.1048,-.8848;.2014,.0962,-1.9722;2.4996,-1.8752,.2279;-1.4973,.3876,.8973;-2.4012,.4608,1.2267;-.4485,-1.3004,-1.0989;-.9326,-.8021,-.4109;-1.2873,1.2467,.4604;.3148,-1.6828,-.6167;.5393,.9465,-2.3421;.149,1.0153,-3.222;-.638,2.5991,-.471;-.2235,2.0879,-1.204;1.6491,-2.2219,.5244;1.3644,-1.6176,1.2472; Optimization 6Agua-solo CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF35/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 5 5 6 7 7 9 9 11 12 13 13 15 17 2 3 18 7 15 9 13 17 8 11 10 12 15 17 14 16 16 18 0.982 0.965 1.7831 1.795 0.9652 1.7708 0.9869 0.9651 0.9648 0.9864 0.9779 0.9805 1.7659 1.8366 0.9651 1.7832 0.9851 0.9842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 2 2 8 5 5 10 5 5 14 4 4 11 6 6 12 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 18 18 8 11 11 10 12 12 14 16 16 11 16 16 12 18 18 105.3569 103.4596 111.9105 121.0837 111.9294 106.5369 97.2811 105.3366 103.7714 105.3479 99.5443 111.3018 110.8994 105.2287 98.6081 110.1124 105.0708 93.7719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 9 7 9 13 1 1 9 7 9 13 1 2 5 11 12 16 18 2 5 11 12 16 18 7 13 15 17 15 17 7 13 15 17 15 17 12 6 5 2 1 4 12 6 5 2 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.3354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9562 169.3511 170.2741 171.0347 173.708 184.8356 189.1076 185.1747 179.9396 182.2167 185.3361 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 2 2 8 8 10 10 12 12 5 5 10 10 5 5 14 14 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 7 7 7 7 17 17 17 17 15 15 15 15 13 13 13 13 17 17 17 17 15 15 15 15 8 11 8 11 6 12 6 12 4 16 4 16 14 16 14 16 6 18 6 18 4 11 4 11 16.2688 144.7514 133.647 -97.8705 116.3736 5.6531 -131.8211 117.4585 -164.3907 86.5661 -26.7399 -135.7831 -113.7151 0.6932 140.6817 -104.91 -17.4216 88.9403 -117.1843 -10.8225 -110.078 3.469 -0.0518 113.4952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00040 0.00067 0.00099 0.00204 0.00225 0.00334 0.00376 0.00612 0.00631 0.00693 0.00819 0.00961 0.01021 0.01159 0.01186 0.01268 0.01301 0.01454 0.01499 0.01652 0.01763 0.01844 0.01917 0.02031 0.02071 0.02124 0.02391 0.03088 0.05013 0.05990 0.06175 0.06685 0.07087 0.07822 0.08891 0.18752 0.42908 0.44571 0.44870 0.45420 0.45875 0.46952 0.47711 0.52665 0.52691 0.52717 0.52725 0.52850 Angle between quadratic step and forces= 64.00 degrees. 1 2 3 0.00236296 0.00000369 0.00000000 0.00000325 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.85580 1.82363 3.36954 3.39201 1.82388 3.34623 1.86501 1.82375 1.82326 1.86406 1.84791 1.85282 3.33707 3.47073 1.82368 3.36977 1.86160 1.85992 1.83883 1.80571 1.95321 2.11331 1.95354 1.85942 1.69787 1.83847 1.81115 1.83867 1.73738 1.94258 1.93556 1.83659 1.72104 1.92182 1.83383 1.63663 3.00782 3.12337 2.95573 2.97184 2.98512 3.03178 3.22599 3.30055 3.23191 3.14054 3.18028 3.23472 0.28394 2.52639 2.33258 -1.70816 2.03110 0.09867 -2.30071 2.05004 -2.86916 1.51086 -0.46670 -2.36986 -1.98470 0.01210 2.45536 -1.83102 -0.30406 1.55230 -2.04525 -0.18889 -1.92122 0.06055 -0.00090 1.98087 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00111 -0.00098 -0.00002 -0.00045 0.00003 -0.00002 -0.00003 0.00010 -0.00007 -0.00009 -0.00140 0.00147 0.00000 0.00062 -0.00005 0.00006 0.00003 0.00136 0.00089 0.00135 -0.00323 0.00015 0.00024 -0.00019 0.00018 -0.00015 -0.00046 -0.00318 0.00008 0.00006 0.00034 -0.00102 -0.00000 -0.00245 -0.00041 -0.00015 -0.00015 0.00107 0.00057 0.00116 0.00011 -0.00033 0.00002 0.00007 0.00066 -0.00031 -0.00047 -0.00248 0.00123 -0.00078 -0.00063 0.00104 0.00062 0.00229 0.00095 0.00071 -0.00011 -0.00035 0.00623 0.00252 0.00598 0.00226 0.00041 -0.00058 -0.00005 -0.00105 -0.00238 -0.00218 -0.00380 -0.00360 0.00004 -0.00002 -0.00111 -0.00098 -0.00002 -0.00045 0.00003 -0.00002 -0.00003 0.00010 -0.00007 -0.00009 -0.00140 0.00147 0.00000 0.00062 -0.00005 0.00006 0.00003 0.00136 0.00089 0.00135 -0.00323 0.00015 0.00024 -0.00019 0.00018 -0.00015 -0.00046 -0.00318 0.00008 0.00006 0.00034 -0.00102 -0.00001 -0.00245 -0.00041 -0.00015 -0.00015 0.00107 0.00057 0.00116 0.00011 -0.00033 0.00002 0.00007 0.00066 -0.00031 -0.00047 -0.00248 0.00123 -0.00078 -0.00063 0.00104 0.00062 0.00229 0.00095 0.00071 -0.00011 -0.00035 0.00623 0.00252 0.00598 0.00226 0.00041 -0.00058 -0.00005 -0.00105 -0.00238 -0.00218 -0.00380 -0.00360 1.85584 1.82360 3.36844 3.39103 1.82387 3.34578 1.86504 1.82372 1.82323 1.86416 1.84784 1.85273 3.33567 3.47221 1.82369 3.37040 1.86156 1.85998 1.83886 1.80707 1.95409 2.11466 1.95031 1.85957 1.69811 1.83828 1.81134 1.83852 1.73691 1.93940 1.93564 1.83664 1.72137 1.92080 1.83383 1.63418 3.00741 3.12322 2.95558 2.97291 2.98569 3.03293 3.22610 3.30022 3.23193 3.14061 3.18094 3.23441 0.28348 2.52391 2.33381 -1.70894 2.03047 0.09971 -2.30009 2.05233 -2.86821 1.51157 -0.46680 -2.37021 -1.97847 0.01461 2.46133 -1.82876 -0.30365 1.55172 -2.04531 -0.18993 -1.92361 0.05836 -0.00470 1.97726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.006697 0.002364 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355923e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.8515358029 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136135526 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.982048 0.000000 0.965022 1.548434 0.000000 5.267129 4.496040 5.993145 0.000000 4.450426 3.962092 5.288417 3.554714 0.000000 3.189480 3.610156 3.805507 6.390996 3.742733 0.000000 2.769156 1.794974 3.236025 3.252899 3.347381 4.641486 0.000000 3.406289 2.437436 3.659016 3.543720 4.140060 5.520148 0.964829 0.000000 3.774513 3.279128 4.400031 4.501296 1.770751 3.283539 2.816847 3.510547 0.000000 3.256789 2.576325 3.843566 3.957377 2.128543 3.652307 1.856210 2.536401 0.977870 0.000000 3.249403 2.348927 3.867809 2.294763 3.075317 4.913289 0.986418 1.563873 3.102088 2.254364 0.000000 3.281707 3.032024 3.904334 5.075348 2.239482 2.350236 3.140447 3.920418 0.980471 1.540787 3.508363 0.000000 4.970426 4.502914 5.867575 3.216409 0.986923 4.290599 3.867069 4.649669 2.751352 2.992272 3.358679 3.152933 0.000000 5.856182 5.328220 6.726006 3.474258 1.552262 5.077580 4.480322 5.157761 3.197977 3.517834 3.959370 3.754367 0.965051 0.000000 4.413551 3.714617 5.194330 0.965157 3.036925 5.509299 2.738955 3.250247 3.954356 3.414461 1.765903 4.389105 2.760099 3.270420 0.000000 4.524452 3.888301 5.379225 1.549671 2.176571 5.017046 2.988183 3.646727 3.397395 3.079541 2.147004 3.853928 1.783208 2.315488 0.985118 0.000000 2.761215 3.096776 3.259349 6.272536 3.701697 0.965086 4.104720 4.908702 2.807901 3.091295 4.545087 1.836633 4.414462 5.173559 5.428121 5.006807 0.000000 1.783086 2.226876 2.322684 5.848495 3.828021 1.547270 3.511723 4.301088 2.981793 2.947901 3.981725 2.140036 4.487542 5.327541 4.974168 4.718000 0.984227 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9935,1.4425,-.694;1.2297,1.5601,-.0881;2.6931,2.002,-.3351;-3.2523,1.25,-.2616;-1.1563,-1.5967,.1111;2.3451,-1.6856,-1.208;-.241,1.5146,.9399;-.3964,2.1842,1.617;.1796,-1.2563,1.2225;.0565,-.2874,1.2712;-1.0657,1.4636,.4011;.9948,-1.3615,.688;-1.8934,-1.6517,-.5428;-2.5882,-2.1565,-.1026;-2.4032,1.0576,-.6781;-2.3195,.0763,-.6539;2.499,-1.2515,-.36;2.3828,-.2908,-.5395; 1.8303989 1.1799582 0.8861615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877418744893 -458.877418745 1 4.572895362142e+02 -1.661094957096e+03 4.570821207915e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5484 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929611. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.51D+01 1.44D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.10D+00 1.30D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.06D-02 1.39D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.25D-05 5.91D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.55D-08 2.75D-05. 26 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 6.25D-11 8.33D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 4.18D-14 2.63D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 299 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.888 -0.713 65.757 0.066 1.549 60.522 61.191 -0.422 61.057 -0.345 2.208 56.394 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1475.900S Fri Sep 30 02:52:11 2022 -19.12968 -19.12430 -19.12425 -19.12236 -19.12153 -19.11352 -1.02642 -1.01677 -1.01296 -1.00594 -1.00332 -0.99232 -0.54494 -0.53523 -0.53098 -0.52895 -0.52507 -0.51962 -0.43461 -0.41506 -0.40393 -0.40055 -0.39078 -0.37406 -0.33159 -0.32530 -0.32263 -0.32167 -0.31921 -0.31528 0.01021 0.04415 0.05330 0.07588 0.08042 0.10110 0.11202 0.12144 0.12235 0.14234 0.14918 0.15334 0.15931 0.17001 0.17399 0.18409 0.19079 0.20152 0.21014 0.22040 0.22834 0.23481 0.24655 0.25317 0.26343 0.27174 0.27825 0.28509 0.28648 0.29089 0.31570 0.35094 0.36276 0.42234 0.44017 0.47193 0.49698 0.50719 0.51613 0.52321 0.54087 0.55138 0.57112 0.60180 0.60417 0.62284 0.63167 0.65550 0.92914 0.93873 0.95352 0.96238 0.97932 0.98859 1.00273 1.00599 1.01433 1.03647 1.05234 1.06673 1.07527 1.08527 1.09448 1.09721 1.10166 1.10895 1.20101 1.21936 1.25313 1.26344 1.28071 1.29531 1.29784 1.32038 1.33821 1.36098 1.37039 1.39104 1.39921 1.41526 1.43075 1.44417 1.45266 1.54880 1.57543 1.59946 1.60371 1.61152 1.62206 1.64800 1.66537 1.72579 1.75070 1.77646 1.79100 1.83421 2.01935 2.02546 2.03216 2.03570 2.05056 2.21509 2.27520 2.29645 2.29922 2.34168 2.35438 2.42441 2.53890 2.57116 2.57861 2.58767 2.60060 2.68946 2.70292 2.72659 2.73507 2.73762 2.78296 2.80243 3.06253 3.07680 3.08860 3.09594 3.10882 3.11646 3.12604 3.13472 3.14225 3.14892 3.17605 3.20167 3.29288 3.30207 3.31333 3.31750 3.34063 3.36895 3.68288 3.69446 3.69957 3.71212 3.72111 3.74379 3.88569 3.89624 3.90569 3.91903 3.92886 3.93607 4.98221 4.99241 5.00111 5.00842 5.02521 5.03722 5.34599 5.37195 5.39988 5.42045 5.42725 5.48237 5.64116 5.64936 5.65857 5.66698 5.68133 5.73247 49.86491 49.87821 49.88998 49.90445 49.91472 49.95087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731493 0.411409 0.320749 0.314631 0.406398 0.310077 -0.757148 0.345192 -0.782267 0.382636 0.414995 0.408386 -0.742542 0.319069 -0.738585 0.432039 -0.726139 0.412593 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.000665 0.003039 0.008755 -0.017075 0.008084 -0.003469 0.00000 -1.19520350e+00 1.42059813e+00 9.63647184e-01 6.58884838e+01 -7.13467585e-01 6.57569687e+01 6.61941563e-02 1.54886140e+00 6.05215498e+01 -13.8501 0.0006 0.0009 0.0013 10.6461 16.2453 31.7742 35.8682 53.0781 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2912 35.8475 52.9988 70.5450 89.6747 169.8812 186.7414 193.7928 209.3375 212.4617 223.9487 224.3946 231.6625 238.9283 246.3198 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0.441542e+08 7.644972 17.603198 0.627343e+06 5.797505 13.349249 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0379 3.6108 2.4493 5.3166 -29.5143 -35.2314 -45.8241 5.8437 -8.3681 11.8254 7.3423 1.6252 -8.9675 5.8437 -8.3681 11.8254 -58.9089 18.6119 3.3497 -4.2756 19.3778 9.9385 7.2526 7.7835 12.6617 9.1186 -696.2448 -454.4587 -201.4640 88.7584 -39.4390 36.2073 48.9128 -21.3602 45.2116 -158.4248 -189.0951 -117.7093 23.8065 -31.4727 -17.6117 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-0.000025929 0.000002619 0.000007521 0.000009279 0.000007401 -0.000007483 0.000001401 0.000005509 0.000019216 0.000004428 -0.000007568 -0.000017565 0.000025862 0.000023794 -0.000004832 -0.000023576 0.000020577 0.000006008 0.000022317 -0.000015987 -0.000003686 -0.000005243 -0.000006258 0.000007910 0.000005367 -0.000020633 -0.000018779 -0.000001552 0.000012579 0.000009112 0.000035629 -0.000025557 0.000019108 -0.000029727 0.000012932 -0.000009886 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6483,-.4794,2.4182;-.164,-.1654,1.9643;.3388,-.9288,3.2141;-1.3484,3.1048,-.8848;.2014,.0962,-1.9722;2.4996,-1.8752,.2279;-1.4973,.3876,.8973;-2.4012,.4608,1.2267;-.4485,-1.3004,-1.0989;-.9326,-.8021,-.4109;-1.2873,1.2467,.4604;.3148,-1.6828,-.6167;.5393,.9465,-2.3421;.149,1.0153,-3.222;-.638,2.5991,-.471;-.2235,2.0879,-1.204;1.6491,-2.2219,.5244;1.3644,-1.6176,1.2472; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6483,-.4794,2.4182;-.164,-.1654,1.9643;.3388,-.9288,3.2141;-1.3484,3.1048,-.8848;.2014,.0962,-1.9722;2.4996,-1.8752,.2279;-1.4973,.3876,.8973;-2.4012,.4608,1.2267;-.4485,-1.3004,-1.0989;-.9326,-.8021,-.4109;-1.2873,1.2467,.4604;.3148,-1.6828,-.6167;.5393,.9465,-2.3421;.149,1.0153,-3.222;-.638,2.5991,-.471;-.2235,2.0879,-1.204;1.6491,-2.2219,.5244;1.3644,-1.6176,1.2472; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.8515358029 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136135526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982048 0.000000 0.965022 1.548434 0.000000 5.267129 4.496040 5.993145 0.000000 4.450426 3.962092 5.288417 3.554714 0.000000 3.189480 3.610156 3.805507 6.390996 3.742733 0.000000 2.769156 1.794974 3.236025 3.252899 3.347381 4.641486 0.000000 3.406289 2.437436 3.659016 3.543720 4.140060 5.520148 0.964829 0.000000 3.774513 3.279128 4.400031 4.501296 1.770751 3.283539 2.816847 3.510547 0.000000 3.256789 2.576325 3.843566 3.957377 2.128543 3.652307 1.856210 2.536401 0.977870 0.000000 3.249403 2.348927 3.867809 2.294763 3.075317 4.913289 0.986418 1.563873 3.102088 2.254364 0.000000 3.281707 3.032024 3.904334 5.075348 2.239482 2.350236 3.140447 3.920418 0.980471 1.540787 3.508363 0.000000 4.970426 4.502914 5.867575 3.216409 0.986923 4.290599 3.867069 4.649669 2.751352 2.992272 3.358679 3.152933 0.000000 5.856182 5.328220 6.726006 3.474258 1.552262 5.077580 4.480322 5.157761 3.197977 3.517834 3.959370 3.754367 0.965051 0.000000 4.413551 3.714617 5.194330 0.965157 3.036925 5.509299 2.738955 3.250247 3.954356 3.414461 1.765903 4.389105 2.760099 3.270420 0.000000 4.524452 3.888301 5.379225 1.549671 2.176571 5.017046 2.988183 3.646727 3.397395 3.079541 2.147004 3.853928 1.783208 2.315488 0.985118 0.000000 2.761215 3.096776 3.259349 6.272536 3.701697 0.965086 4.104720 4.908702 2.807901 3.091295 4.545087 1.836633 4.414462 5.173559 5.428121 5.006807 0.000000 1.783086 2.226876 2.322684 5.848495 3.828021 1.547270 3.511723 4.301088 2.981793 2.947901 3.981725 2.140036 4.487542 5.327541 4.974168 4.718000 0.984227 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9935,1.4425,-.694;1.2297,1.5601,-.0881;2.6931,2.002,-.3351;-3.2523,1.25,-.2616;-1.1563,-1.5967,.1111;2.3451,-1.6856,-1.208;-.241,1.5146,.9399;-.3964,2.1842,1.617;.1796,-1.2563,1.2225;.0565,-.2874,1.2712;-1.0657,1.4636,.4011;.9948,-1.3615,.688;-1.8934,-1.6517,-.5428;-2.5882,-2.1565,-.1026;-2.4032,1.0576,-.6781;-2.3195,.0763,-.6539;2.499,-1.2515,-.36;2.3828,-.2908,-.5395; 1.8303989 1.1799582 0.8861615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877418744892 -458.877418745 1 4.572895391763e+02 -1.661094957826e+03 4.570821185594e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT46.900S Fri Sep 30 02:52:18 2022 -19.12968 -19.12430 -19.12425 -19.12236 -19.12153 -19.11352 -1.02642 -1.01677 -1.01296 -1.00594 -1.00332 -0.99232 -0.54494 -0.53523 -0.53098 -0.52895 -0.52507 -0.51962 -0.43461 -0.41506 -0.40393 -0.40055 -0.39078 -0.37406 -0.33159 -0.32530 -0.32263 -0.32167 -0.31921 -0.31528 0.01021 0.04415 0.05330 0.07588 0.08042 0.10110 0.11202 0.12144 0.12235 0.14234 0.14918 0.15334 0.15931 0.17001 0.17399 0.18409 0.19079 0.20152 0.21014 0.22040 0.22834 0.23481 0.24655 0.25317 0.26343 0.27174 0.27825 0.28509 0.28648 0.29089 0.31570 0.35094 0.36276 0.42234 0.44017 0.47193 0.49698 0.50719 0.51613 0.52321 0.54087 0.55138 0.57112 0.60180 0.60417 0.62284 0.63167 0.65550 0.92914 0.93873 0.95352 0.96238 0.97932 0.98859 1.00273 1.00599 1.01433 1.03647 1.05234 1.06673 1.07527 1.08527 1.09448 1.09721 1.10166 1.10895 1.20101 1.21936 1.25313 1.26344 1.28071 1.29531 1.29784 1.32038 1.33821 1.36098 1.37039 1.39104 1.39921 1.41526 1.43075 1.44417 1.45266 1.54880 1.57543 1.59946 1.60371 1.61152 1.62206 1.64800 1.66537 1.72579 1.75070 1.77646 1.79100 1.83421 2.01935 2.02546 2.03216 2.03570 2.05056 2.21509 2.27520 2.29645 2.29922 2.34168 2.35438 2.42441 2.53890 2.57116 2.57861 2.58767 2.60060 2.68946 2.70292 2.72659 2.73507 2.73762 2.78296 2.80243 3.06253 3.07680 3.08860 3.09594 3.10882 3.11646 3.12604 3.13472 3.14225 3.14892 3.17605 3.20167 3.29288 3.30207 3.31333 3.31750 3.34063 3.36895 3.68288 3.69446 3.69957 3.71212 3.72111 3.74379 3.88569 3.89624 3.90569 3.91903 3.92886 3.93607 4.98221 4.99241 5.00111 5.00842 5.02521 5.03722 5.34599 5.37195 5.39988 5.42045 5.42725 5.48237 5.64116 5.64936 5.65857 5.66698 5.68133 5.73247 49.86491 49.87821 49.88998 49.90445 49.91472 49.95087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731493 0.411409 0.320749 0.314631 0.406398 0.310077 -0.757148 0.345193 -0.782266 0.382636 0.414995 0.408386 -0.742542 0.319069 -0.738585 0.432039 -0.726139 0.412593 -0.00000 -3.0379 3.6108 2.4493 5.3166 -29.5143 -35.2314 -45.8241 5.8437 -8.3681 11.8254 7.3423 1.6252 -8.9675 5.8437 -8.3681 11.8254 -58.9089 18.6119 3.3497 -4.2756 19.3778 9.9385 7.2526 7.7836 12.6617 9.1186 -696.2447 -454.4587 -201.4640 88.7584 -39.4390 36.2072 48.9129 -21.3602 45.2116 -158.4248 -189.0951 -117.7093 23.8065 -31.4727 -17.6117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8774187 RMSD=2.540e-09 Dipole=-1.7982521,1.0343144,0.2677877 Quadrupole=4.4537773,-9.8829808,5.4292035,-6.802863,-2.1061224,-6.9661709 PG=C01 [X(H12O6)] 0 0.6482863044 -0.4793939712 2.4181552499 0 -0.1640288931 -0.1654163611 1.9643043889 0 0.3388385132 -0.9288212689 3.2140983676 0 -1.3484021845 3.1047716069 -0.8848196094 0 0.2014479374 0.096194678 -1.972212046 0 2.4995748777 -1.8751692217 0.2278757176 0 -1.4973251886 0.3875773553 0.8973217277 0 -2.4012166389 0.4607546385 1.2267452719 0 -0.4484521549 -1.3004423081 -1.0989452077 0 -0.9325934168 -0.8020563772 -0.4108693653 0 -1.2873178131 1.246655089 0.4603979511 0 0.3147699743 -1.6828272398 -0.6166617221 0 0.5393251926 0.9465096284 -2.3421033926 0 0.148992915 1.0153137114 -3.222006781 0 -0.6380088938 2.5991405811 -0.4710494529 0 -0.223451524 2.087865935 -1.2039877447 0 1.6491458891 -2.2219033466 0.5244159852 0 1.3643546721 -1.61756528 1.2471692856 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6483,-.4794,2.4182;-.164,-.1654,1.9643;.3388,-.9288,3.2141;-1.3484,3.1048,-.8848;.2014,.0962,-1.9722;2.4996,-1.8752,.2279;-1.4973,.3876,.8973;-2.4012,.4608,1.2267;-.4485,-1.3004,-1.0989;-.9326,-.8021,-.4109;-1.2873,1.2467,.4604;.3148,-1.6828,-.6167;.5393,.9465,-2.3421;.149,1.0153,-3.222;-.638,2.5991,-.471;-.2235,2.0879,-1.204;1.6491,-2.2219,.5244;1.3644,-1.6176,1.2472; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 287.8515358029 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136135526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982048 0.000000 0.965022 1.548434 0.000000 5.267129 4.496040 5.993145 0.000000 4.450426 3.962092 5.288417 3.554714 0.000000 3.189480 3.610156 3.805507 6.390996 3.742733 0.000000 2.769156 1.794974 3.236025 3.252899 3.347381 4.641486 0.000000 3.406289 2.437436 3.659016 3.543720 4.140060 5.520148 0.964829 0.000000 3.774513 3.279128 4.400031 4.501296 1.770751 3.283539 2.816847 3.510547 0.000000 3.256789 2.576325 3.843566 3.957377 2.128543 3.652307 1.856210 2.536401 0.977870 0.000000 3.249403 2.348927 3.867809 2.294763 3.075317 4.913289 0.986418 1.563873 3.102088 2.254364 0.000000 3.281707 3.032024 3.904334 5.075348 2.239482 2.350236 3.140447 3.920418 0.980471 1.540787 3.508363 0.000000 4.970426 4.502914 5.867575 3.216409 0.986923 4.290599 3.867069 4.649669 2.751352 2.992272 3.358679 3.152933 0.000000 5.856182 5.328220 6.726006 3.474258 1.552262 5.077580 4.480322 5.157761 3.197977 3.517834 3.959370 3.754367 0.965051 0.000000 4.413551 3.714617 5.194330 0.965157 3.036925 5.509299 2.738955 3.250247 3.954356 3.414461 1.765903 4.389105 2.760099 3.270420 0.000000 4.524452 3.888301 5.379225 1.549671 2.176571 5.017046 2.988183 3.646727 3.397395 3.079541 2.147004 3.853928 1.783208 2.315488 0.985118 0.000000 2.761215 3.096776 3.259349 6.272536 3.701697 0.965086 4.104720 4.908702 2.807901 3.091295 4.545087 1.836633 4.414462 5.173559 5.428121 5.006807 0.000000 1.783086 2.226876 2.322684 5.848495 3.828021 1.547270 3.511723 4.301088 2.981793 2.947901 3.981725 2.140036 4.487542 5.327541 4.974168 4.718000 0.984227 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9935,1.4425,-.694;1.2297,1.5601,-.0881;2.6931,2.002,-.3351;-3.2523,1.25,-.2616;-1.1563,-1.5967,.1111;2.3451,-1.6856,-1.208;-.241,1.5146,.9399;-.3964,2.1842,1.617;.1796,-1.2563,1.2225;.0565,-.2874,1.2712;-1.0657,1.4636,.4011;.9948,-1.3615,.688;-1.8934,-1.6517,-.5428;-2.5882,-2.1565,-.1026;-2.4032,1.0576,-.6781;-2.3195,.0763,-.6539;2.499,-1.2515,-.36;2.3828,-.2908,-.5395; 1.8303989 1.1799582 0.8861615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877418744892 -458.877418745 1 4.572895391763e+02 -1.661094957826e+03 4.570821185594e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.9268 156.41 0.0325 0.000 30 31 0.68969 -458.586113872 2 Singlet-A 8.0045 154.89 0.0283 0.000 27 31 -0.19258 28 32 0.10789 29 31 0.63890 3 Singlet-A 8.0622 153.78 0.0116 0.000 27 31 0.56172 28 31 0.32733 29 31 0.16389 29 32 0.11860 4 Singlet-A 8.0992 153.08 0.1302 0.000 27 31 -0.31279 28 31 0.58348 29 31 -0.10751 29 32 0.10496 5 Singlet-A 8.1600 151.94 0.1083 0.000 26 31 0.66556 26 32 0.13932 29 33 0.10831 6 Singlet-A 8.3087 149.22 0.1565 0.000 25 31 0.67165 25 33 0.10260 27 32 -0.10833 7 Singlet-A 8.9601 138.37 0.0092 0.000 28 32 -0.17592 29 31 0.14414 29 33 0.12266 30 32 0.61678 8 Singlet-A 9.0029 137.72 0.0150 0.000 28 31 -0.17798 28 33 -0.15467 29 32 0.59937 30 33 0.14021 9 Singlet-A 9.0910 136.38 0.0283 0.000 24 31 0.10757 26 32 0.12637 27 32 0.15095 28 32 0.50659 28 33 0.13634 29 31 -0.10162 29 33 -0.12360 30 32 0.27528 30 33 -0.17236 10 Singlet-A 9.1186 135.97 0.0172 0.000 27 31 0.16842 27 32 0.59116 27 33 -0.10920 27 34 -0.11635 27 35 0.12534 28 32 -0.18941 11 Singlet-A 9.1271 135.84 0.0476 0.000 26 31 -0.19416 26 32 0.45947 27 32 -0.11687 28 32 -0.11062 29 32 0.12713 29 33 0.28893 29 35 0.13605 30 33 -0.23719 12 Singlet-A 9.1854 134.98 0.0130 0.000 26 32 0.25929 28 33 0.17571 30 33 0.59336 13 Singlet-A 9.3105 133.17 0.0064 0.000 25 32 -0.29417 25 33 -0.14597 26 32 0.13981 27 33 0.41331 28 32 -0.13051 29 33 -0.31837 14 Singlet-A 9.3403 132.74 0.0182 0.000 25 32 -0.20425 26 32 -0.19478 27 32 0.15350 27 33 0.27380 28 32 0.23220 28 33 -0.13813 29 33 0.45309 15 Singlet-A 9.3836 132.13 0.0112 0.000 24 31 -0.17320 26 32 -0.14155 26 33 0.20120 27 33 0.12148 28 32 -0.12910 28 33 0.54839 29 32 0.15255 29 35 0.10064 16 Singlet-A 9.4070 131.80 0.0324 0.000 24 31 0.17284 25 32 0.41138 25 33 -0.16829 26 32 -0.11255 26 33 -0.33797 27 33 0.25121 28 33 0.11239 29 32 0.13903 17 Singlet-A 9.4339 131.42 0.0162 0.000 24 31 -0.19853 25 32 0.38415 25 33 0.19149 26 32 0.21389 26 33 0.28786 27 33 0.28136 27 35 -0.10127 28 33 -0.17317 18 Singlet-A 9.5368 130.01 0.0211 0.000 24 31 0.38396 25 33 -0.31844 26 33 0.42495 26 35 0.11257 28 32 -0.11298 19 Singlet-A 9.5638 129.64 0.0372 0.000 24 31 0.43794 25 33 0.43500 25 34 -0.11076 27 33 0.13477 27 35 -0.10177 30 34 0.11139 20 Singlet-A 9.7844 126.72 0.0183 0.000 30 34 0.64857 30 36 0.11227 PT1364.500S Fri Sep 30 02:55:28 2022 -19.12968 -19.12430 -19.12425 -19.12236 -19.12153 -19.11352 -1.02642 -1.01677 -1.01296 -1.00594 -1.00332 -0.99232 -0.54494 -0.53523 -0.53098 -0.52895 -0.52507 -0.51962 -0.43461 -0.41506 -0.40393 -0.40055 -0.39078 -0.37406 -0.33159 -0.32530 -0.32263 -0.32167 -0.31921 -0.31528 0.01021 0.04415 0.05330 0.07588 0.08042 0.10110 0.11202 0.12144 0.12235 0.14234 0.14918 0.15334 0.15931 0.17001 0.17399 0.18409 0.19079 0.20152 0.21014 0.22040 0.22834 0.23481 0.24655 0.25317 0.26343 0.27174 0.27825 0.28509 0.28648 0.29089 0.31570 0.35094 0.36276 0.42234 0.44017 0.47193 0.49698 0.50719 0.51613 0.52321 0.54087 0.55138 0.57112 0.60180 0.60417 0.62284 0.63167 0.65550 0.92914 0.93873 0.95352 0.96238 0.97932 0.98859 1.00273 1.00599 1.01433 1.03647 1.05234 1.06673 1.07527 1.08527 1.09448 1.09721 1.10166 1.10895 1.20101 1.21936 1.25313 1.26344 1.28071 1.29531 1.29784 1.32038 1.33821 1.36098 1.37039 1.39104 1.39921 1.41526 1.43075 1.44417 1.45266 1.54880 1.57543 1.59946 1.60371 1.61152 1.62206 1.64800 1.66537 1.72579 1.75070 1.77646 1.79100 1.83421 2.01935 2.02546 2.03216 2.03570 2.05056 2.21509 2.27520 2.29645 2.29922 2.34168 2.35438 2.42441 2.53890 2.57116 2.57861 2.58767 2.60060 2.68946 2.70292 2.72659 2.73507 2.73762 2.78296 2.80243 3.06253 3.07680 3.08860 3.09594 3.10882 3.11646 3.12604 3.13472 3.14225 3.14892 3.17605 3.20167 3.29288 3.30207 3.31333 3.31750 3.34063 3.36895 3.68288 3.69446 3.69957 3.71212 3.72111 3.74379 3.88569 3.89624 3.90569 3.91903 3.92886 3.93607 4.98221 4.99241 5.00111 5.00842 5.02521 5.03722 5.34599 5.37195 5.39988 5.42045 5.42725 5.48237 5.64116 5.64936 5.65857 5.66698 5.68133 5.73247 49.86491 49.87821 49.88998 49.90445 49.91472 49.95087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.731493 0.411409 0.320749 0.314631 0.406398 0.310077 -0.757148 0.345193 -0.782266 0.382636 0.414995 0.408386 -0.742542 0.319069 -0.738585 0.432039 -0.726139 0.412593 0.00000 -3.0379 3.6108 2.4493 5.3166 -29.5143 -35.2314 -45.8241 5.8437 -8.3681 11.8254 7.3423 1.6252 -8.9675 5.8437 -8.3681 11.8254 -58.9089 18.6119 3.3497 -4.2756 19.3778 9.9385 7.2526 7.7836 12.6617 9.1186 -696.2447 -454.4587 -201.4640 88.7584 -39.4390 36.2072 48.9129 -21.3602 45.2116 -158.4248 -189.0951 -117.7093 23.8065 -31.4727 -17.6117 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8774187 RMSD=2.540e-09 PG=C01 [X(H12O6)] 0 0.6482863044 -0.4793939712 2.4181552499 0 -0.1640288931 -0.1654163611 1.9643043889 0 0.3388385132 -0.9288212689 3.2140983676 0 -1.3484021845 3.1047716069 -0.8848196094 0 0.2014479374 0.096194678 -1.972212046 0 2.4995748777 -1.8751692217 0.2278757176 0 -1.4973251886 0.3875773553 0.8973217277 0 -2.4012166389 0.4607546385 1.2267452719 0 -0.4484521549 -1.3004423081 -1.0989452077 0 -0.9325934168 -0.8020563772 -0.4108693653 0 -1.2873178131 1.246655089 0.4603979511 0 0.3147699743 -1.6828272398 -0.6166617221 0 0.5393251926 0.9465096284 -2.3421033926 0 0.148992915 1.0153137114 -3.222006781 0 -0.6380088938 2.5991405811 -0.4710494529 0 -0.223451524 2.087865935 -1.2039877447 0 1.6491458891 -2.2219033466 0.5244159852 0 1.3643546721 -1.61756528 1.2471692856 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.6483,-.4794,2.4182;-.164,-.1654,1.9643;.3388,-.9288,3.2141;-1.3484,3.1048,-.8848;.2014,.0962,-1.9722;2.4996,-1.8752,.2279;-1.4973,.3876,.8973;-2.4012,.4608,1.2267;-.4485,-1.3004,-1.0989;-.9326,-.8021,-.4109;-1.2873,1.2467,.4604;.3148,-1.6828,-.6167;.5393,.9465,-2.3421;.149,1.0153,-3.222;-.638,2.5991,-.471;-.2235,2.0879,-1.204;1.6491,-2.2219,.5244;1.3644,-1.6176,1.2472; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF35 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 287.8515358029 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0136135526 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.982048 0.000000 0.965022 1.548434 0.000000 5.267129 4.496040 5.993145 0.000000 4.450426 3.962092 5.288417 3.554714 0.000000 3.189480 3.610156 3.805507 6.390996 3.742733 0.000000 2.769156 1.794974 3.236025 3.252899 3.347381 4.641486 0.000000 3.406289 2.437436 3.659016 3.543720 4.140060 5.520148 0.964829 0.000000 3.774513 3.279128 4.400031 4.501296 1.770751 3.283539 2.816847 3.510547 0.000000 3.256789 2.576325 3.843566 3.957377 2.128543 3.652307 1.856210 2.536401 0.977870 0.000000 3.249403 2.348927 3.867809 2.294763 3.075317 4.913289 0.986418 1.563873 3.102088 2.254364 0.000000 3.281707 3.032024 3.904334 5.075348 2.239482 2.350236 3.140447 3.920418 0.980471 1.540787 3.508363 0.000000 4.970426 4.502914 5.867575 3.216409 0.986923 4.290599 3.867069 4.649669 2.751352 2.992272 3.358679 3.152933 0.000000 5.856182 5.328220 6.726006 3.474258 1.552262 5.077580 4.480322 5.157761 3.197977 3.517834 3.959370 3.754367 0.965051 0.000000 4.413551 3.714617 5.194330 0.965157 3.036925 5.509299 2.738955 3.250247 3.954356 3.414461 1.765903 4.389105 2.760099 3.270420 0.000000 4.524452 3.888301 5.379225 1.549671 2.176571 5.017046 2.988183 3.646727 3.397395 3.079541 2.147004 3.853928 1.783208 2.315488 0.985118 0.000000 2.761215 3.096776 3.259349 6.272536 3.701697 0.965086 4.104720 4.908702 2.807901 3.091295 4.545087 1.836633 4.414462 5.173559 5.428121 5.006807 0.000000 1.783086 2.226876 2.322684 5.848495 3.828021 1.547270 3.511723 4.301088 2.981793 2.947901 3.981725 2.140036 4.487542 5.327541 4.974168 4.718000 0.984227 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:1.9935,1.4425,-.694;1.2297,1.5601,-.0881;2.6931,2.002,-.3351;-3.2523,1.25,-.2616;-1.1563,-1.5967,.1111;2.3451,-1.6856,-1.208;-.241,1.5146,.9399;-.3964,2.1842,1.617;.1796,-1.2563,1.2225;.0565,-.2874,1.2712;-1.0657,1.4636,.4011;.9948,-1.3615,.688;-1.8934,-1.6517,-.5428;-2.5882,-2.1565,-.1026;-2.4032,1.0576,-.6781;-2.3195,.0763,-.6539;2.499,-1.2515,-.36;2.3828,-.2908,-.5395; 1.8303989 1.1799582 0.8861615 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 2.32D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882102108515 -458.893802790150 -0.011700681635 -458.893857467491 -0.000054677341 -458.893868232604 -0.000010765113 -458.893874338756 -0.000006106152 -458.893874380387 -0.000000041631 -458.893874387329 -0.000000006942 -458.893874387586 -0.000000000258 -458.893874388 8 4.572490222969e+02 -1.661189267009e+03 4.572004889785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT477.300S Fri Sep 30 02:56:33 2022 -19.12940 -19.12416 -19.12404 -19.12210 -19.12132 -19.11343 -1.02548 -1.01571 -1.01194 -1.00489 -1.00219 -0.99120 -0.54391 -0.53414 -0.52981 -0.52782 -0.52388 -0.51855 -0.43468 -0.41525 -0.40406 -0.40077 -0.39110 -0.37438 -0.33192 -0.32550 -0.32293 -0.32190 -0.31944 -0.31558 0.00897 0.04260 0.05153 0.07432 0.07841 0.09923 0.11057 0.12092 0.12136 0.14070 0.14823 0.15205 0.15803 0.16846 0.17250 0.18252 0.18892 0.19992 0.20793 0.21712 0.22481 0.23154 0.24282 0.25045 0.26086 0.26988 0.27478 0.28073 0.28336 0.28891 0.30764 0.34114 0.34984 0.39756 0.41703 0.44625 0.47565 0.48420 0.49049 0.49820 0.50410 0.51161 0.52995 0.53308 0.54565 0.55864 0.56337 0.58192 0.59051 0.63581 0.64812 0.66834 0.68664 0.69498 0.71041 0.72695 0.73629 0.74912 0.76460 0.77391 0.78085 0.80983 0.82327 0.83024 0.83630 0.84909 0.85220 0.87562 0.88918 0.89277 0.91511 0.92035 0.92768 0.93502 0.94990 0.95957 0.97924 0.99216 1.00259 1.02291 1.03147 1.03365 1.04786 1.05257 1.06631 1.07429 1.08303 1.08959 1.10061 1.11454 1.12474 1.14227 1.15007 1.17428 1.18449 1.19872 1.21073 1.23198 1.24096 1.25129 1.27427 1.29162 1.29727 1.32674 1.34257 1.36039 1.36578 1.39963 1.41098 1.42230 1.46612 1.47162 1.49903 1.54420 1.55312 1.56398 1.57056 1.59192 1.59703 1.61312 1.63565 1.65078 1.66436 1.73782 1.74311 1.78020 1.81422 1.87603 1.90982 1.96390 2.04278 2.09106 2.16092 2.18613 2.21426 2.21935 2.32441 2.33663 2.68130 2.70031 2.72082 2.73079 2.74618 2.75568 2.78656 2.79787 2.81390 2.84279 2.86896 2.95621 3.06130 3.07504 3.11574 3.13290 3.16299 3.18294 3.20314 3.23562 3.24020 3.25814 3.29156 3.29810 3.31658 3.32413 3.35118 3.36775 3.39873 3.41579 3.42964 3.44009 3.45826 3.46303 3.47207 3.49777 3.51461 3.52499 3.53249 3.55541 3.58630 3.62074 3.76623 3.77552 3.79186 3.82502 3.89120 3.94870 4.00297 4.02484 4.02992 4.04454 4.05403 4.11032 4.12502 4.13394 4.17321 4.19763 4.21774 4.23445 4.29677 4.31137 4.33274 4.34378 4.36691 4.41876 4.62113 4.64185 4.64419 4.65156 4.65885 4.76285 4.82853 4.84461 4.85099 4.85416 4.88863 4.89182 5.01541 5.02154 5.02545 5.04781 5.05780 5.12463 5.14566 5.15381 5.16054 5.19039 5.21347 5.24719 5.26889 5.27069 5.28180 5.30019 5.31553 5.32445 5.34743 5.36224 5.36516 5.37954 5.38947 5.40093 5.40908 5.43564 5.43930 5.45766 5.47222 5.53976 5.57384 5.58279 5.58398 5.59207 5.60012 5.60521 5.62183 5.66761 5.69038 5.71414 5.71955 5.75789 5.77796 5.78382 5.81089 5.84890 5.87817 5.92737 6.91927 6.93158 6.95391 6.97797 6.98916 6.99906 7.00509 7.02114 7.05040 7.06383 7.07396 7.14461 14.36108 14.36270 14.37063 14.37381 14.38003 14.38383 14.39036 14.39201 14.39875 14.40469 14.41099 14.43754 14.44641 14.45286 14.46616 14.47123 14.47390 14.50047 14.66347 14.67161 14.67307 14.67850 14.68110 14.69350 15.05843 15.06011 15.06554 15.06693 15.07133 15.08650 49.99591 50.00608 50.01069 50.01513 50.03268 50.06708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.789600 0.478595 0.299427 0.286275 0.495573 0.285688 -0.747231 0.297238 -0.869296 0.424673 0.467023 0.444954 -0.797835 0.294684 -0.780711 0.495024 -0.777835 0.493353 -0.00000 -2.9099 3.4892 2.3196 5.1012 -29.5450 -34.8852 -45.1748 5.5211 -7.9781 11.3827 6.9900 1.6498 -8.6398 5.5211 -7.9781 11.3827 -56.5355 17.7277 3.1449 -4.0944 18.6654 9.6064 6.8938 7.5346 12.4044 8.6673 -695.6473 -454.1094 -198.5650 85.4465 -37.5252 34.0613 47.4258 -20.6880 43.6920 -156.4429 -187.9371 -115.3400 22.4146 -30.1404 -16.9285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-223 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8938744 RMSD=8.208e-09 Dipole=-1.71861,1.0013177,0.2677352 Quadrupole=4.2769617,-9.4400299,5.1630682,-6.5570212,-2.0926615,-6.6431456 PG=C01 [X(H12O6)] 0 0.6482863044 -0.4793939712 2.4181552499 0 -0.1640288931 -0.1654163611 1.9643043889 0 0.3388385132 -0.9288212689 3.2140983676 0 -1.3484021845 3.1047716069 -0.8848196094 0 0.2014479374 0.096194678 -1.972212046 0 2.4995748777 -1.8751692217 0.2278757176 0 -1.4973251886 0.3875773553 0.8973217277 0 -2.4012166389 0.4607546385 1.2267452719 0 -0.4484521549 -1.3004423081 -1.0989452077 0 -0.9325934168 -0.8020563772 -0.4108693653 0 -1.2873178131 1.246655089 0.4603979511 0 0.3147699743 -1.6828272398 -0.6166617221 0 0.5393251926 0.9465096284 -2.3421033926 0 0.148992915 1.0153137114 -3.222006781 0 -0.6380088938 2.5991405811 -0.4710494529 0 -0.223451524 2.087865935 -1.2039877447 0 1.6491458891 -2.2219033466 0.5244159852 0 1.3643546721 -1.61756528 1.2471692856